(6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H22ClN5O6S3 — CID 54407009

About (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54407009) has the molecular formula C26H22ClN5O6S3 and a molecular weight of 632.15 g/mol. Its IUPAC name is (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54407009
• Molecular Formula: C26H22ClN5O6S3
• Molecular Weight: 632.15 g/mol
• Exact Mass: 631.04
• IUPAC Name: (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@@H](NC(=O)c4cc(Cl)ccc4O)c4ccccc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C26H22ClN5O6S3/c1-12-30-31-26(41-12)40-11-14-10-39-24-19(23(36)32(24)20(14)25(37)38)29-22(35)18(13-5-3-2-4-6-13)28-21(34)16-9-15(27)7-8-17(16)33/h2-9,18-19,24,33H,10-11H2,1H3,(H,28,34)(H,29,35)(H,37,38)/t18-,19?,24-/m0/s1
• InChIKey: VRKQAGHDLUORJH-GZODMWGESA-N
• XLogP: 3.21
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.15
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54407009) is (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@@H](NC(=O)c4cc(Cl)ccc4O)c4ccccc4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VRKQAGHDLUORJH-GZODMWGESA-N. The full InChI is InChI=1S/C26H22ClN5O6S3/c1-12-30-31-26(41-12)40-11-14-10-39-24-19(23(36)32(24)20(14)25(37)38)29-22(35)18(13-5-3-2-4-6-13)28-21(34)16-9-15(27)7-8-17(16)33/h2-9,18-19,24,33H,10-11H2,1H3,(H,28,34)(H,29,35)(H,37,38)/t18-,19?,24-/m0/s1.

What are the key properties of (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 632.15 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54407009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).